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Ab initio studies of vacancy‐defected fullerenes and single‐walled carbon nanotubes
Author(s) -
Liu Lei Vincent,
Tian Wei Quan,
Wang Yan Alexander
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22298
Subject(s) - vacancy defect , density functional theory , carbon nanotube , band gap , fullerene , materials science , ab initio , isomerization , atomic orbital , chemical physics , electronic structure , singlet state , computational chemistry , nanotechnology , molecular physics , chemistry , crystallography , atomic physics , electron , physics , excited state , optoelectronics , quantum mechanics , catalysis , organic chemistry , biochemistry
The structures, stabilities, and electronic properties of the single‐vacancy‐defected fullerenes, C 60 and C 70 , and the single‐ and double‐vacancy‐defected single‐walled carbon nanotubes (SWCNTs) were studied within density functional theory. The isomerization barriers for the single‐vacancy‐defected C 60 on the triplet potential energy surface (PES) are lower than those on the singlet PES. The symmetric double‐vacancy‐defected (10,0) SWCNT is the most stable one among the models investigated. According to the analyses of frontier molecular orbitals (FMOs), nature bond orbitals, and local density of states, introduction of vacancy on the SWCNT decreases the band gap of semiconducting SWCNT, increases the band gap of conducting SWCNT, destructs the π conjugation of the FMOs, and gives rise to enhanced chemical activity. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009